CID 465212

Nsc681318

Structural Information

Molecular Formula
C36H54O11
SMILES
C1CCC2(CC1)OC[C@@H]3[C@@H](O2)[C@H]4[C@H](C(O3)O[C@@H]5[C@H]6[C@H]([C@H]7C(O5)COC8(O7)CCCCC8)OC9(O6)CCCCC9)OC1(O4)CCCCC1
InChI
InChI=1S/C36H54O11/c1-5-13-33(14-6-1)37-21-23-25(42-33)27-29(46-35(44-27)17-9-3-10-18-35)31(39-23)41-32-30-28(45-36(47-30)19-11-4-12-20-36)26-24(40-32)22-38-34(43-26)15-7-2-8-16-34/h23-32H,1-22H2/t23-,24?,25-,26-,27+,28+,29-,30-,31?,32-/m1/s1
InChIKey
FSTFTLLOOMGTTP-AULYPLNBSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.36664 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.37392 222.0
[M+Na]+ 685.35586 219.0
[M-H]- 661.35936 234.8
[M+NH4]+ 680.40046 221.8
[M+K]+ 701.32980 226.2
[M+H-H2O]+ 645.36390 212.6
[M+HCOO]- 707.36484 204.5
[M+CH3COO]- 721.38049 222.2
[M+Na-2H]- 683.34131 286.1
[M]+ 662.36609 269.7
[M]- 662.36719 269.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.